1,2,2-trimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylic acid

• ChemBase ID: 11645
• Molecular Formular: C14H23NO4
• Molecular Mass: 269.33672
• Monoisotopic Mass: 269.16270822
• SMILES: C1(C(C(=O)O)(CCC1C(=O)N1CCOCC1)C)(C)C
• Canonical SMILES: O=C(C1CCC(C1(C)C)(C)C(=O)O)N1CCOCC1
• InChI: InChI=1S/C14H23NO4/c1-13(2)10(4-5-14(13,3)12(17)18)11(16)15-6-8-19-9-7-15/h10H,4-9H2,1-3H3,(H,17,18)
• InChIKey: JFHHEQAIXQSHBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,2-trimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1,2,2-trimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylic acid
• Synonyms: 1,2,2-Trimethyl-3-(morpholine-4-carbonyl)-cyclopentanecarboxylic acid

Database IDs

• MDL Number: MFCD03701712
• PubChem SID: 160974952
• PubChem CID: 650861

CALCULATED PROPERTIES

• Acid pKa: 4.4708047
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1666229
• LogD (pH = 7.4): -1.5991606
• Log P: 1.2333219
• Molar Refractivity: 69.6996 cm^3
• Polarizability: 27.52776 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false